LAMMPS (18 Feb 2013)
# 2-d LJ flow simulation

dimension	2
boundary	p s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region		box block 0 20 0 10 -0.25 0.25
create_box	3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 420 atoms

mass		1 1.0
mass		2 1.0
mass		3 1.0

# LJ potentials

pair_style	lj/cut 1.12246
pair_coeff	* * 1.0 1.0 1.12246

# define groups

region	     1 block INF INF INF 1.25 INF INF
group	     lower region 1
60 atoms in group lower
region	     2 block INF INF 8.75 INF INF INF
group	     upper region 2
60 atoms in group upper
group	     boundary union lower upper
120 atoms in group boundary
group	     flow subtract all boundary
300 atoms in group flow

set	     group lower type 2
  60 settings made for type
set	     group upper type 3
  60 settings made for type

# initial velocities

compute	     mobile flow temp
velocity     flow create 1.0 482748 temp mobile
fix	     1 all nve
fix	     2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify   2 temp mobile

# Couette flow

velocity     lower set 0.0 0.0 0.0
velocity     upper set 3.0 0.0 0.0
fix	     3 boundary setforce 0.0 0.0 0.0
fix	     4 all enforce2d

# Poiseuille flow

#velocity     boundary set 0.0 0.0 0.0
#fix	     3 lower setforce 0.0 0.0 0.0
#fix	     4 upper setforce 0.0 NULL 0.0
#fix	     5 upper aveforce 0.0 -1.0 0.0
#fix	     6 flow addforce 0.5 0.0 0.0
#fix	     7 all enforce2d

# Run

timestep	0.003
thermo		500
thermo_modify	temp mobile
WARNING: Temperature for thermo pressure is not for group all (thermo.cpp:436)

#dump		1 all atom 500 dump.flow

#dump		1 all image 100 image.*.jpg type type #		zoom 1.6 adiam 1.2
#dump_modify	1 pad 5

run		10000
Memory usage per processor = 2.06376 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1            0            0   0.71190476   0.52314537    571.54286 
     500    1.0644427  -0.31382888            0   0.44395296    3.0013076    571.54286 
    1000            1  -0.42965445            0   0.28225032    2.9612165    571.54286 
    1500    1.0739874  -0.41189772            0   0.35267901    2.5621951    571.54286 
    2000            1  -0.40814276            0     0.303762    2.9229578    571.54286 
    2500     1.193111  -0.38495952            0   0.46442186    2.8338993    571.54286 
    3000            1  -0.45584623            0   0.25605853    2.6569248    571.54286 
    3500   0.98858828  -0.44619629            0   0.25758441    2.6526913    571.54286 
    4000            1  -0.43273535            0   0.27916941    2.4570212    571.54286 
    4500    1.0805289  -0.34947719            0   0.41975647    2.5797635    571.54286 
    5000            1  -0.44623035            0   0.26567441    2.3488673    571.54286 
    5500    1.0821688  -0.41710054            0   0.35330058    2.6341553    571.54286 
    6000            1    -0.435398            0   0.27650676     2.496566    571.54286 
    6500    1.0788214  -0.46009514            0   0.30792295    2.3714035    571.54286 
    7000            1  -0.46345696            0    0.2484478    2.5780441    571.54286 
    7500    1.0331063    -0.436765            0   0.29870828    2.2415868    571.54286 
    8000            1  -0.42418776            0     0.287717    2.3469791    571.54286 
    8500    1.0898295  -0.42615905            0    0.3496958    2.6162262    571.54286 
    9000            1  -0.42341477            0      0.28849    2.5134824    571.54286 
    9500    1.0851884   -0.4442208            0   0.32833001    2.4872143    571.54286 
   10000            1  -0.39800556            0    0.3138992    2.5008138    571.54286 
Loop time of 0.284207 on 1 procs for 10000 steps with 420 atoms

Pair  time (%) = 0.126346 (44.4557)
Neigh time (%) = 0.0494514 (17.3998)
Comm  time (%) = 0.00911665 (3.20775)
Outpt time (%) = 0.000174761 (0.0614907)
Other time (%) = 0.099118 (34.8753)

Nlocal:    420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    48 ave 48 max 48 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    943 ave 943 max 943 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943
Ave neighs/atom = 2.24524
Neighbor list builds = 983
Dangerous builds = 0
